GENERAL INFO

Title: 000004365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1390.75840074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 -0.6061 -0.3222 3.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7844 -131.8027 -130.7632 -13.0603 6.4420 18.0167

JOB |

Energies

Energy Value Units
SCF Done: -1390.75838867 Eh
Zero-point correction 0.332919 Eh
Thermal correction to Energy 0.355732 Eh
Thermal correction to Enthalpy 0.356677 Eh
Thermal correction to Gibbs Free Energy 0.277195 Eh
Sum of electronic and zero-point Energies -1390.425470 Eh
Sum of electronic and thermal Energies -1390.402656 Eh
Sum of electronic and thermal Enthalpies -1390.401712 Eh
Sum of electronic and thermal Free Energies -1390.481194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0665 2.5704 -0.2017 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7275 -145.9627 -132.7004 19.9205 19.8646 1.7767

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